MassBank Record: SM882751



 Genistein; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM882751
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8827

CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H10O5 CH$EXACT_MASS: 270.05282 CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H CH$LINK: CAS 152-95-4 CH$LINK: CHEBI 28088 CH$LINK: KEGG C06563 CH$LINK: LIPIDMAPS LMPK12050218 CH$LINK: PUBCHEM CID:5280961 CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4444448
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.955 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 269.0455 MS$FOCUSED_ION: PRECURSOR_M/Z 269.0455 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-014i-0190000000-3a2edef598996d8ee33a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 132.0215 C8H4O2- 1 132.0217 -1.41 133.0294 C8H5O2- 1 133.0295 -1.08 135.0087 C7H3O3- 1 135.0088 -0.42 135.0451 C8H7O2- 1 135.0452 -0.26 151.0037 C7H3O4- 1 151.0037 0.41 155.0502 C11H7O- 1 155.0502 -0.1 157.0296 C10H5O2- 1 157.0295 0.38 157.0659 C11H9O- 1 157.0659 0.23 159.0452 C10H7O2- 1 159.0452 0.21 161.0247 C9H5O3- 1 161.0244 1.71 167.0502 C12H7O- 1 167.0502 -0.3 169.066 C12H9O- 1 169.0659 0.73 171.045 C11H7O2- 1 171.0452 -0.81 173.0607 C11H9O2- 1 173.0608 -0.68 176.0118 C9H4O4- 1 176.0115 1.93 180.0581 C13H8O- 1 180.0581 0.02 181.0659 C13H9O- 1 181.0659 0.16 182.0373 C12H6O2- 1 182.0373 -0.33 183.0452 C12H7O2- 1 183.0452 0.39 195.0451 C13H7O2- 1 195.0452 -0.37 196.0531 C13H8O2- 1 196.053 0.37 197.0609 C13H9O2- 1 197.0608 0.57 199.0401 C12H7O3- 1 199.0401 0.15 201.0558 C12H9O3- 1 201.0557 0.31 213.0556 C13H9O3- 1 213.0557 -0.42 223.0403 C14H7O3- 1 223.0401 1.15 224.0481 C14H8O3- 1 224.0479 0.71 225.0559 C14H9O3- 1 225.0557 1.02 227.0351 C13H7O4- 1 227.035 0.72 240.0424 C14H8O4- 1 240.0428 -1.64 241.0508 C14H9O4- 1 241.0506 0.87 268.0374 C15H8O5- 1 268.0377 -1.31 269.0456 C15H9O5- 1 269.0455 0.33 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 132.0215 82133.7 3 133.0294 953899.1 44 135.0087 114793.6 5 135.0451 178868.8 8 151.0037 76325.8 3 155.0502 87789.9 4 157.0296 143770.7 6 157.0659 53434 2 159.0452 393112.5 18 161.0247 52266.4 2 167.0502 26769.7 1 169.066 149617.6 7 171.045 44951.3 2 173.0607 48546.5 2 176.0118 26020.7 1 180.0581 232644.9 10 181.0659 385163.4 18 182.0373 35244.3 1 183.0452 273936.3 12 195.0451 47435.6 2 196.0531 179146.9 8 197.0609 176902.6 8 199.0401 138410.7 6 201.0558 310162.7 14 213.0556 113779.3 5 223.0403 44651 2 224.0481 308944.1 14 225.0559 240167.3 11 227.0351 97043.2 4 240.0424 85416 4 241.0508 116528.2 5 268.0374 42487.8 1 269.0456 21289814 999 //